Gaussian 09 GINC-KIMIK2028 CBGUSER 000080015 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.0956999999999 0 1 AuxInfo=1/0/N:19,20,17,18,21,15,16,11,12,13,14,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15,16,17,18,19)(20,21)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:33OOO1O1O1O1O1O1O1O1NNNNCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;s11s12;s13s14;s1s15;s2s16;s15;s16;s1s2;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1491.inp" -scrdir="/scratch/" chk=000080015.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 17 21 18 21 11 12 13 14 11 12 13 14 15 15 16 16 17 19 18 20 22 23 24 25 26 27 28 29 30 31 32 33 1.4244 1.4262 1.4216 1.4274 1.2401 1.2397 1.24 1.2397 1.2381 1.2381 1.2382 1.2382 1.5296 1.5295 1.5295 1.5295 1.5347 1.5312 1.5347 1.5312 1.0979 1.098 1.0974 1.098 1.0968 1.0961 1.0965 1.0968 1.0962 1.0966 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 17 18 3 3 7 4 4 8 5 5 9 6 6 10 11 11 11 12 12 17 13 13 13 14 14 18 1 1 1 15 15 22 2 2 2 16 16 24 15 15 15 26 26 27 16 16 16 29 29 30 1 1 1 2 2 32 1 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 15 15 8 15 15 9 16 16 10 16 16 12 17 19 17 19 19 14 18 20 18 20 20 15 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 32 33 32 33 33 112.1364 112.2322 124.6867 117.2132 118.0977 124.712 117.2656 118.0142 124.678 117.2271 118.0926 124.7132 117.268 118.0106 105.8508 111.1049 107.7112 108.134 111.2248 112.6214 105.8531 111.11 107.7044 108.134 111.2248 112.6211 110.458 109.1122 108.3041 111.5467 109.7247 107.597 110.4512 109.6115 108.2922 111.0221 109.8691 107.5089 112.6072 111.6988 110.693 107.1543 107.0067 107.404 112.6059 111.7034 110.6911 107.1573 107.0094 107.3966 114.1231 107.8093 110.4971 108.8069 108.4579 106.8917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 21 17 17 17 21 21 21 18 18 18 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 11 11 11 12 12 12 19 19 19 11 11 11 12 12 12 17 17 17 13 13 13 14 14 14 20 20 20 13 13 13 14 14 14 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 21 21 21 18 18 18 21 21 21 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 15 22 23 2 32 33 16 24 25 1 32 33 12 17 19 12 17 19 11 17 19 11 17 19 14 18 20 14 18 20 13 18 20 13 18 20 1 22 23 1 22 23 1 22 23 26 27 28 26 27 28 26 27 28 2 24 25 2 24 25 2 24 25 29 30 31 29 30 31 29 30 31 -179.19 -56.2255 60.6231 77.8446 -161.1673 -44.686 -179.1879 -56.5512 60.4599 61.3392 -59.0932 -175.0231 -59.069 -176.2237 59.9918 121.4634 4.3087 -119.4758 116.7118 -124.1536 -0.0015 -62.2954 56.8392 -179.0087 -59.0583 -176.2169 60.0003 121.4602 4.3016 -119.4812 116.7074 -124.1509 0.0008 -62.2982 56.8435 -179.0048 -179.6202 58.845 -60.2896 64.6275 -56.9073 -176.0419 -58.6827 179.7825 60.6479 -57.4093 -178.0439 62.3242 58.1609 -62.4736 177.8944 179.7318 59.0972 -60.5347 -179.6165 58.5755 -60.2138 64.6257 -57.1823 -175.9716 -58.6844 179.5077 60.7184 -57.3969 -178.0378 62.3378 58.1721 -62.4688 177.9068 179.7427 59.1018 -60.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 170 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9694 LenP2D= 30932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.76D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00224 0.00230 0.00261 0.00314 0.00330 0.00346 0.00370 0.00717 0.01175 0.01217 0.01925 0.04092 0.04116 0.05098 0.05300 0.05421 0.05606 0.05633 0.05677 0.05734 0.05848 0.05852 0.05894 0.05922 0.06144 0.06228 0.06291 0.07283 0.07873 0.07935 0.09400 0.10702 0.10767 0.12315 0.13215 0.13391 0.14431 0.15074 0.15460 0.15624 0.15954 0.15982 0.15993 0.16004 0.16023 0.16056 0.16179 0.20513 0.22011 0.23247 0.24122 0.24401 0.24933 0.25001 0.25008 0.25016 0.25089 0.25186 0.25663 0.27246 0.28354 0.28941 0.28972 0.29316 0.29433 0.29476 0.29619 0.31893 0.33550 0.33908 0.33964 0.33995 0.34041 0.34051 0.34056 0.34074 0.34109 0.34120 0.34128 0.34169 0.39914 0.41082 0.41905 0.44285 0.66364 0.85801 0.86805 0.87047 0.87226 0.87660 0.87754 0.87781 RFO step: Lambda=-1.64388501D-07. 1 2 3 0.00310530 0.00000497 0.00000000 0.00000231 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.78444 2.74210 2.78492 2.74242 2.41828 2.40744 2.41837 2.40713 2.42182 2.42379 2.42183 2.42420 2.95850 2.99351 2.95914 2.99485 2.90147 2.87822 2.90068 2.87788 2.08667 2.09115 2.08651 2.09117 2.07917 2.08074 2.08612 2.07898 2.08072 2.08613 2.08949 2.08957 1.99282 1.99173 2.20483 2.03331 2.04416 2.20408 2.06006 2.01899 2.20482 2.03277 2.04478 2.20370 2.06045 2.01900 1.82477 1.90662 1.90100 1.87321 1.92628 2.02166 1.82415 1.90785 1.90137 1.87250 1.92646 2.02121 1.81794 1.94062 1.94161 1.93036 1.91933 1.91246 1.81695 1.94033 1.94215 1.93116 1.91978 1.91198 1.93498 1.89954 1.90940 1.90641 1.91067 1.90253 1.93514 1.89892 1.90883 1.90818 1.91050 1.90194 1.98297 1.81206 1.95217 1.95233 1.81148 1.95772 3.10766 -1.09605 1.04076 1.05163 -3.10677 -0.99223 -3.13763 -1.05794 1.07843 1.04659 -0.99813 -3.11241 -0.92554 -2.92593 1.13352 2.25831 0.25791 -1.96582 2.00001 -2.25941 -0.04170 -1.15181 0.87196 3.08967 -0.94335 -2.94315 1.11576 2.23883 0.23902 -1.98525 1.98332 -2.27531 -0.05855 -1.16725 0.85730 3.07406 2.99788 0.91145 -1.20320 1.02899 -1.05745 3.11109 -1.13150 3.06525 0.95060 -1.04535 3.14062 1.06352 0.94853 -1.14869 3.05739 3.08110 0.98388 -1.09322 2.99921 0.91329 -1.20157 1.03081 -1.05511 3.11322 -1.12903 3.06823 0.95337 -1.05464 3.12944 1.05375 0.93879 -1.16032 3.04718 3.07022 0.97111 -1.10458 -0.00004 -0.00005 -0.00009 0.00003 -0.00004 0.00001 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 0.00001 -0.00001 -0.00011 0.00000 -0.00008 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00012 -0.00003 -0.00007 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00005 0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00007 0.00001 0.00006 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00003 -0.00009 -0.00002 -0.00002 0.00007 0.00001 0.00003 -0.00010 -0.00004 0.00004 0.00005 -0.00006 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00011 0.00006 0.00000 0.00000 0.00003 0.00002 -0.00019 -0.00018 -0.00013 -0.00005 -0.00008 -0.00002 0.00094 0.00092 0.00094 -0.00001 -0.00001 -0.00005 -0.00022 -0.00027 -0.00023 0.00004 0.00000 0.00004 0.00045 0.00048 0.00044 0.00037 0.00041 0.00037 -0.00010 -0.00017 -0.00013 0.00012 0.00006 0.00010 -0.00003 0.00003 -0.00001 0.00005 0.00011 0.00007 0.00033 0.00029 0.00022 0.00028 0.00024 0.00017 0.00031 0.00027 0.00020 0.00013 0.00016 0.00014 0.00016 0.00019 0.00016 0.00015 0.00018 0.00015 0.00009 0.00007 0.00000 0.00002 -0.00001 -0.00007 0.00006 0.00003 -0.00003 0.00012 0.00014 0.00012 0.00014 0.00016 0.00015 0.00013 0.00015 0.00014 -0.00015 -0.00016 -0.00032 0.00007 -0.00004 0.00007 -0.00003 0.00000 -0.00004 -0.00002 -0.00004 0.00005 -0.00005 -0.00057 0.00001 -0.00040 0.00009 0.00007 -0.00002 0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 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-0.00031 -0.00010 -0.00045 -0.00033 0.00089 0.00087 0.00092 0.00102 0.00100 0.00105 0.00108 0.00106 0.00111 -0.00018 -0.00019 -0.00038 0.00008 -0.00006 0.00007 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00005 -0.00009 -0.00069 -0.00002 -0.00047 0.00011 0.00007 -0.00001 0.00004 -0.00002 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00005 -0.00001 0.00001 -0.00004 -0.00006 -0.00004 -0.00005 -0.00018 -0.00005 -0.00025 0.00030 -0.00008 0.00007 0.00001 0.00000 -0.00014 0.00013 -0.00022 0.00005 0.00017 -0.00002 -0.00012 0.00012 0.00000 0.00009 -0.00007 0.00014 -0.00007 -0.00001 0.00012 -0.00001 -0.00013 0.00009 0.00003 0.00002 -0.00013 -0.00024 0.00022 -0.00006 0.00038 -0.00016 -0.00008 -0.00020 0.00010 -0.00011 -0.00005 0.00006 0.00007 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00028 0.00014 0.00009 -0.00008 0.00004 0.00009 -0.00387 -0.00396 -0.00364 0.00068 0.00051 0.00075 0.00271 0.00278 0.00306 -0.00002 0.00005 -0.00004 -0.00138 -0.00132 -0.00123 -0.00128 -0.00122 -0.00113 0.00106 0.00091 0.00088 0.00109 0.00094 0.00091 -0.00091 -0.00109 -0.00086 -0.00083 -0.00101 -0.00078 0.00026 0.00029 0.00020 0.00013 0.00017 0.00007 -0.00012 -0.00014 -0.00017 -0.00005 -0.00007 -0.00009 -0.00012 -0.00014 -0.00016 0.00066 0.00068 0.00065 0.00076 0.00078 0.00075 0.00078 0.00080 0.00077 0.00013 -0.00024 -0.00019 -0.00006 -0.00043 -0.00038 -0.00005 -0.00042 -0.00037 0.00101 0.00101 0.00104 0.00116 0.00116 0.00119 0.00121 0.00121 0.00125 2.78426 2.74191 2.78454 2.74250 2.41822 2.40751 2.41833 2.40711 2.42179 2.42375 2.42180 2.42426 2.95841 2.99282 2.95912 2.99438 2.90158 2.87830 2.90066 2.87792 2.08666 2.09116 2.08647 2.09115 2.07916 2.08072 2.08607 2.07897 2.08073 2.08609 2.08943 2.08953 1.99277 1.99154 2.20478 2.03306 2.04446 2.20400 2.06013 2.01900 2.20482 2.03263 2.04492 2.20348 2.06050 2.01917 1.82476 1.90650 1.90112 1.87321 1.92637 2.02160 1.82428 1.90777 1.90136 1.87262 1.92645 2.02107 1.81803 1.94065 1.94163 1.93023 1.91909 1.91268 1.81689 1.94071 1.94199 1.93108 1.91958 1.91208 1.93487 1.89949 1.90946 1.90648 1.91068 1.90255 1.93515 1.89889 1.90884 1.90819 1.91051 1.90192 1.98269 1.81220 1.95225 1.95225 1.81152 1.95781 3.10380 -1.10001 1.03712 1.05231 -3.10626 -0.99148 -3.13492 -1.05517 1.08149 1.04657 -0.99808 -3.11245 -0.92692 -2.92725 1.13229 2.25703 0.25669 -1.96695 2.00106 -2.25850 -0.04082 -1.15072 0.87290 3.09059 -0.94426 -2.94424 1.11490 2.23799 0.23801 -1.98603 1.98358 -2.27502 -0.05835 -1.16712 0.85747 3.07413 2.99776 0.91130 -1.20337 1.02894 -1.05752 3.11100 -1.13162 3.06511 0.95044 -1.04469 3.14130 1.06417 0.94929 -1.14791 3.05814 3.08188 0.98468 -1.09245 2.99934 0.91304 -1.20176 1.03075 -1.05554 3.11284 -1.12908 3.06781 0.95301 -1.05363 3.13045 1.05479 0.93995 -1.15916 3.04837 3.07143 0.97233 -1.10333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.008735 0.003104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.531136e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 17 21 18 21 11 12 13 14 11 12 13 14 15 15 16 16 17 19 18 20 22 23 24 25 26 27 28 29 30 31 32 33 1.4735 1.4511 1.4737 1.4512 1.2797 1.274 1.2797 1.2738 1.2816 1.2826 1.2816 1.2828 1.5656 1.5841 1.5659 1.5848 1.5354 1.5231 1.535 1.5229 1.1042 1.1066 1.1041 1.1066 1.1002 1.1011 1.1039 1.1001 1.1011 1.1039 1.1057 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 17 18 3 3 7 4 4 8 5 5 9 6 6 10 11 11 11 12 12 17 13 13 13 14 14 18 1 1 1 15 15 22 2 2 2 16 16 24 15 15 15 26 26 27 16 16 16 29 29 30 1 1 1 2 2 32 1 2 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 15 15 8 15 15 9 16 16 10 16 16 12 17 19 17 19 19 14 18 20 18 20 20 15 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 32 33 32 33 33 114.1802 114.1175 126.3277 116.5002 117.1216 126.2846 118.0329 115.6795 126.3271 116.4689 117.1573 126.2625 118.0551 115.6801 104.5519 109.2414 108.9194 107.3269 110.3677 115.8329 104.5159 109.3116 108.9404 107.2862 110.3781 115.8066 104.1605 111.1894 111.2458 110.6017 109.9694 109.5759 104.1035 111.1727 111.2771 110.6472 109.9953 109.5482 110.8661 108.8355 109.4004 109.2295 109.4731 109.0068 110.8752 108.8 109.368 109.3308 109.4636 108.973 113.6156 103.8234 111.851 111.8605 103.79 112.1693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 21 21 21 17 17 17 21 21 21 18 18 18 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 11 11 11 12 12 12 19 19 19 11 11 11 12 12 12 17 17 17 13 13 13 14 14 14 20 20 20 13 13 13 14 14 14 18 18 1 1 1 1 1 1 2 2 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 21 21 21 18 18 18 21 21 21 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 15 22 23 2 32 33 16 24 25 1 32 33 12 17 19 12 17 19 11 17 19 11 17 19 14 18 20 14 18 20 13 18 20 13 18 20 1 22 23 1 22 23 1 22 23 26 27 28 26 27 28 26 27 28 2 24 25 2 24 25 2 24 25 29 30 31 29 30 31 29 30 178.056 -62.7992 59.6314 60.254 -178.0049 -56.8503 -179.7728 -60.6156 61.7895 59.965 -57.1888 -178.3278 -53.0293 -167.6434 64.9458 129.3916 14.7774 -112.6333 114.5919 -129.4547 -2.3892 -65.9936 49.9598 177.0253 -54.0498 -168.6303 63.9284 128.2753 13.6948 -113.7465 113.636 -130.3657 -3.3549 -66.8785 49.1198 176.1306 171.7661 52.2221 -68.9384 58.9566 -60.5874 178.2521 -64.8302 175.6258 54.4653 -59.8941 179.9443 60.9349 54.3465 -65.8151 175.1755 176.5339 56.3723 -62.6371 171.842 52.3276 -68.845 59.0611 -60.4533 178.3742 -64.6888 175.7968 54.6242 -60.4264 179.3038 60.3754 53.7885 -66.4812 174.5904 175.9104 55.6407 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.0956999999999 AuxInfo=1/0/N:19,20,17,18,21,15,16,11,12,13,14,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15,16,17,18,19)(20,21)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:33OOO1O1O1O1O1O1O1O1NNNNCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;s11s12;s13s14;s1s15;s2s16;s15;s16;s1s2;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.394934 0.000000 4.788679 6.523009 0.000000 3.508659 5.294305 3.410287 0.000000 6.374632 4.786181 9.328991 7.225926 0.000000 5.349041 3.507801 7.707521 6.864239 3.410337 0.000000 4.103262 5.328175 2.195073 4.436735 8.712660 6.465605 0.000000 3.409388 4.376987 3.317061 2.195022 6.081204 5.044024 3.514100 0.000000 5.081621 4.100359 8.427112 5.800675 2.194963 4.436690 8.098306 5.270480 0.000000 4.355459 3.407813 6.230907 4.914736 3.316983 2.195065 5.544759 3.151925 3.514014 0.000000 3.781465 5.407163 1.240114 3.341204 8.572321 6.768921 1.238107 2.873900 7.717057 5.478944 0.000000 2.919616 4.536246 2.834700 1.239746 6.830838 5.949503 3.382091 1.238132 5.674822 4.137931 2.440699 0.000000 5.231486 3.778745 8.490300 6.262729 1.239988 3.341107 7.902859 5.298883 1.238208 2.873866 7.698313 5.899230 0.000000 4.525644 2.918038 7.094060 5.823590 2.834681 1.239732 6.113043 4.171195 3.382038 1.238181 6.200900 5.021727 2.440624 0.000000 2.431489 4.383953 2.369065 2.369311 7.674987 6.304937 2.378335 2.377228 6.547454 4.892706 1.529603 1.529487 6.677426 5.542916 0.000000 4.282043 2.429161 7.766631 6.000708 2.369000 2.369340 6.857268 4.820022 2.378220 2.377235 6.827493 5.395154 1.529451 1.529499 5.870326 0.000000 1.424396 3.032822 3.665508 3.431771 6.948131 5.320472 2.688497 2.877333 5.957807 4.330354 2.526923 2.481048 5.927336 4.665095 1.534652 4.873029 0.000000 2.876820 1.421581 6.893917 5.007848 3.665477 3.431813 6.069760 4.217848 2.688418 2.877375 5.922264 4.467975 2.526916 2.481100 4.766558 1.534704 3.730761 0.000000 2.947905 5.272771 2.881240 2.671677 8.746592 7.660568 3.396674 3.668298 7.335641 6.234773 2.471739 2.525829 7.658011 6.834366 1.531249 6.927501 2.551008 5.634555 0.000000 5.209083 2.946407 8.977126 7.413089 2.881180 2.671720 7.809270 6.216750 3.396516 3.668305 7.944767 6.756459 2.471489 2.525818 7.027333 1.531224 5.828602 2.551026 8.041146 0.000000 1.426238 1.427406 6.006619 4.858902 6.006548 4.858850 4.924489 4.440679 4.924407 4.440679 4.891821 4.209593 4.891775 4.209569 3.721909 3.721912 2.365179 2.365143 4.277085 4.277092 0.000000 2.063566 2.706762 3.942148 3.843560 6.318986 4.356825 2.666746 2.604486 5.648950 3.496944 2.786510 2.713224 5.415129 3.812574 2.190452 4.280781 1.097884 3.423178 3.508877 5.230385 2.585746 0.000000 2.053501 3.469468 3.953700 4.345479 7.788926 5.897130 2.610246 3.883070 6.861381 5.216641 2.770302 3.442220 6.775047 5.406840 2.167524 5.592186 1.097996 4.446232 2.802673 6.344089 2.607974 1.771954 0.000000 2.510387 2.067014 6.111477 3.970147 3.931646 3.838966 5.585057 3.306680 2.656759 2.598475 5.253108 3.516474 2.776271 2.707298 4.045739 2.183594 3.305769 1.097446 4.921328 3.504277 2.595699 3.086965 4.211115 0.000000 3.240952 2.050963 7.621023 5.462231 3.955588 4.347062 6.892194 5.047791 2.610913 3.883369 6.669876 5.116712 2.771956 3.443401 5.380607 2.169449 4.372383 1.098045 6.008172 2.805480 2.606414 4.277424 5.010334 1.770643 0.000000 3.953738 6.255001 2.626689 2.625105 9.392768 8.427364 3.822362 3.967610 7.950202 6.835997 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3.472845 2.821453 6.819533 2.147642 5.420140 2.802174 7.857051 1.101070 3.872534 4.877057 5.669270 3.825257 3.093799 8.802453 7.615408 8.116914 1.795727 0.000000 5.613711 3.446545 9.342666 7.891475 3.311225 3.824575 8.259819 6.478963 3.320676 4.562607 8.353915 7.168516 2.738673 3.511434 7.469326 2.157080 6.261497 2.870515 8.509967 1.103934 4.615348 5.725978 6.758249 3.840599 2.656839 9.352004 8.159076 8.967880 1.799541 1.794826 0.000000 2.023579 2.126883 6.788924 5.003165 6.392948 5.573890 6.031958 4.774690 5.112752 5.018949 5.781601 4.567337 5.209759 4.827282 4.392411 4.103746 3.349793 2.728220 4.763112 4.550293 1.105712 3.737400 3.706197 3.104839 2.570694 5.696760 4.093576 5.141417 5.623073 4.171092 4.583089 0.000000 2.126650 2.023304 6.381950 5.558659 6.787906 5.007150 5.104506 5.054160 6.030893 4.735931 5.199460 4.831646 5.780660 4.553672 4.091434 4.391871 2.726408 3.349402 4.516637 4.772843 1.105755 3.128429 2.549472 3.724420 3.717665 5.593424 4.143498 4.529589 5.698507 4.100573 5.167196 1.835214 0.000000 0.5242867 0.1717492 0.1711508 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9782 LenP2D= 31194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 227 227 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1242.42147207487 -1242.69007696786 -0.268604892986 -1243.10260157960 -0.412524611741 -1239.83857007631 3.264031503296 -1242.89214936179 -3.053579285483 -1243.32215074685 -0.430001385062 -1243.33900991412 -0.016859167272 -1243.34336443260 -0.004354518474 -1243.34535202225 -0.001987589649 -1243.34601767246 -0.000665650216 -1243.34602375169 -0.000006079225 -1243.34616855592 -0.000144804229 -1243.34616603387 0.000002522042 -1243.34616883961 -0.000002805733 -1243.34616908694 -0.000000247328 -1243.34616911390 -0.000000026965 -1243.34616914232 -0.000000028419 -1243.34616914667 -0.000000004356 -1243.34616914673 -0.000000000053 -1243.34616914680 -0.000000000072 -1243.34616914683 -0.000000000033 -1243.34616915 21 1.240022766487e+03 -6.721755892517e+03 2.336610289138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04383189e-01 3.33011108e+00 9.58396640e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002076033 -0.005582556 0.029808247 0.002226662 0.008500192 -0.034760042 0.035668131 -0.038325205 0.017545986 0.011669723 -0.013502773 0.051393455 -0.039847146 -0.024034059 -0.030470319 -0.019671039 0.016367781 -0.048060186 -0.013050292 0.031209664 -0.049275502 -0.034504741 -0.018680683 -0.045056250 0.021342249 -0.000492083 0.055525795 0.039841992 -0.038811225 0.021437078 -0.017900456 0.003749427 0.014980839 0.016984954 0.013421047 0.003595152 0.016187391 0.012283243 -0.012332113 -0.016588713 0.012648980 0.007231026 0.000154791 0.026318474 0.017630271 -0.001593545 0.032781767 -0.000370941 0.006348236 -0.001451186 -0.025761669 -0.004287207 -0.015046460 0.022392230 0.003995766 -0.001051576 0.005619457 -0.005042911 0.001771088 -0.004751064 -0.002556664 0.016852044 0.007608933 0.001321887 -0.006654756 -0.005900862 0.008179260 0.002490549 -0.005131661 -0.000220725 -0.007594015 0.001409025 -0.007355291 -0.001058613 0.007559735 -0.000172907 -0.005320351 -0.001918085 -0.005937907 -0.000202359 -0.000152180 0.000112340 0.004560834 -0.005275983 0.000094120 -0.005388647 -0.001426586 0.005913699 -0.000036067 -0.000811979 0.000873946 0.000843023 0.006850353 0.001414184 -0.001980826 0.012020339 -0.001523753 0.001415325 -0.011152500 0.055525795 0.018922384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.37933607523 -1243.37942774314 -0.000091667908 -1243.37942442556 0.000003317576 -1243.37942800976 -0.000003584201 -1243.37942726532 0.000000744441 -1243.37942895658 -0.000001691252 -1243.37942911640 -0.000000159820 -1243.37942912351 -0.000000007110 -1243.37942912352 -0.000000000010 -1243.37942912370 -0.000000000188 -1243.37942912369 0.000000000014 -1243.37942912 11 1.238482937741e+03 -6.718034343103e+03 2.336230378737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842892 -18.842493 -18.841464 -18.841111 -18.839310 -18.838493 -18.835479 -18.834748 -18.821091 -18.821021 -14.244512 -14.244156 -14.238971 -14.238289 -10.052489 -10.052121 -10.035176 -9.997616 -9.997303 -9.937818 -9.937754 -1.155693 -1.155265 -1.143515 -1.142888 -1.018780 -1.000522 -1.000148 -0.996084 -0.995394 -0.966517 -0.832640 -0.827118 -0.710647 -0.681660 -0.679700 -0.672750 -0.662313 -0.661849 -0.607566 -0.543223 -0.537449 -0.533215 -0.528511 -0.519725 -0.517895 -0.506804 -0.495113 -0.489365 -0.486075 -0.476205 -0.473297 -0.472665 -0.472005 -0.469292 -0.460178 -0.447801 -0.433785 -0.410654 -0.409721 -0.404796 -0.398555 -0.397607 -0.381533 -0.374911 -0.356496 -0.310723 -0.306919 -0.306249 -0.302752 -0.301820 -0.294837 -0.290885 -0.284374 -0.283433 -0.276568 -0.276005 -0.275542 -0.271098 -0.269651 -0.267407 -0.163538 -0.162917 -0.157484 -0.156871 -0.019126 -0.017932 0.000209 0.007544 0.042322 0.044033 0.063446 0.066682 0.067535 0.079762 0.081919 0.096272 0.099113 0.104710 0.109480 0.116055 0.119623 0.124832 0.124983 0.137633 0.146699 0.151340 0.157761 0.165642 0.169164 0.170976 0.175305 0.194495 0.207766 0.208196 0.212822 0.216302 0.233958 0.235895 0.247592 0.248751 0.261936 0.275000 0.285198 0.293630 0.306328 0.307150 0.315781 0.330536 0.337382 0.341736 0.345641 0.352890 0.380277 0.422324 0.431022 0.437653 0.442453 0.471427 0.479713 0.485648 0.497173 0.509349 0.516832 0.518645 0.521309 0.535049 0.548262 0.551820 0.559701 0.568625 0.592019 0.598697 0.599619 0.606661 0.619637 0.637896 0.656498 0.658420 0.667155 0.678646 0.679716 0.689943 0.692916 0.710651 0.719451 0.725758 0.756845 0.762227 0.784670 0.785139 0.792773 0.814582 0.823878 0.825539 0.852691 0.880181 0.887747 0.896149 0.904180 0.951781 0.955071 0.993810 0.997781 1.046327 1.054631 1.074060 1.075452 1.081875 1.099408 1.102866 1.126341 1.135188 1.162700 1.218439 1.227141 1.230870 1.249784 1.279262 1.296026 1.296660 1.333083 1.381727 1.551354 1.558841 1.631466 1.639631 1.676712 1.691388 1.697229 1.737124 1.771513 1.793921 22.406553 22.433828 22.463187 22.563750 22.575337 22.593786 22.597286 31.209903 31.213798 31.264769 31.267209 41.403818 41.406787 41.436478 41.446017 41.465779 41.493361 41.501313 41.503045 41.543172 41.549739 29.116306 29.116307 29.116258 29.116265 29.116182 29.116187 29.116094 29.116107 29.117395 29.117398 22.047225 22.047215 22.047901 22.047884 15.957121 15.957121 15.960086 15.957004 15.956959 15.954799 15.954814 2.478927 2.479104 2.572974 2.572662 2.387691 2.828904 2.829931 2.835239 2.834658 2.628898 1.742013 1.821968 1.768467 1.517013 1.638702 1.969880 2.391205 2.392276 1.943642 2.598732 2.626899 2.066642 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85937 0.94465 0.90721 1.12634 1.18840 1.10006 0.31274 0.35453 0.35118 1.13239 0.85937 0.94470 0.90744 1.12074 1.11336 1.18044 0.30686 0.30741 0.40441 1.13279 0.85875 0.99665 0.93250 0.97603 0.96420 1.33692 0.28492 0.25668 0.42366 1.13278 0.85877 0.99677 0.93259 1.15950 1.19252 0.92865 0.35813 0.38710 0.20780 1.13279 0.85875 0.99667 0.93246 0.97745 1.15933 1.14035 0.28579 0.34906 0.33025 1.13278 0.85877 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AuxInfo=1/0/N:19,20,17,18,21,15,16,11,12,13,14,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15,16,17,18,19)(20,21)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:33OOO1O1O1O1O1O1O1O1NNNNCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;s11s12;s13s14;s1s15;s2s16;s15;s16;s1s2;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000080015 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C7H12N4O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.0956999999999 0 1 AuxInfo=1/0/N:19,20,17,18,21,15,16,11,12,13,14,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15,16,17,18,19)(20,21)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:33OOO1O1O1O1O1O1O1O1NNNNCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;s11s12;s13s14;s1s15;s2s16;s15;s16;s1s2;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13800.inp" -scrdir="/scratch/" chk=000080015-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000058 0.087067 0.029949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.740993e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.9415984680 234 552 234 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.0956999999999 AuxInfo=1/0/N:19,20,17,18,21,15,16,11,12,13,14,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15,16,17,18,19)(20,21)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:33OOO1O1O1O1O1O1O1O1NNNNCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;s11s12;s13s14;s1s15;s2s16;s15;s16;s1s2;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428744 0.000000 4.769517 6.442639 0.000000 3.440020 5.413352 3.400781 0.000000 6.422433 4.770783 8.485358 7.560810 0.000000 5.380967 3.450865 7.502663 7.553647 3.392674 0.000000 4.145234 5.229644 2.285424 4.577010 7.671057 5.880865 0.000000 3.178944 4.248357 3.325761 2.280806 5.592914 5.551385 3.674341 0.000000 5.214631 4.144974 7.689072 5.949293 2.285467 4.567495 7.321712 4.425153 0.000000 4.171919 3.167213 5.535141 5.527850 3.352863 2.280632 4.365750 3.374786 3.667169 0.000000 3.771299 5.318158 1.279698 3.408196 7.764428 6.462415 1.281572 2.936766 7.060615 4.652332 0.000000 2.775859 4.538706 2.823924 1.273964 6.720699 6.401793 3.516144 1.282613 5.388152 4.364762 2.491307 0.000000 5.300056 3.771723 7.771115 6.521371 1.279746 3.400866 7.050232 4.715147 1.281579 2.945398 7.016740 5.743193 0.000000 4.493658 2.775249 6.678567 6.405842 2.832194 1.273799 5.337265 4.394017 3.509168 1.282833 5.697566 5.299355 2.491533 0.000000 2.373907 4.338812 2.424153 2.455457 7.359883 6.268411 2.433675 2.432151 6.313430 4.513537 1.565568 1.584099 6.414680 5.372529 0.000000 4.321242 2.372851 7.358733 6.312219 2.424089 2.456231 6.297703 4.579403 2.434441 2.432960 6.408233 5.411877 1.565910 1.584807 5.722090 0.000000 1.473461 2.957967 3.693173 3.532388 6.530576 5.045558 2.694088 2.837235 5.694921 3.664059 2.528388 2.513072 5.583068 4.259186 1.535392 4.608782 0.000000 2.954368 1.473718 6.561839 5.101629 3.695285 3.537731 5.715078 3.752195 2.693799 2.830238 5.609769 4.319769 2.529426 2.512656 4.636459 1.534972 3.570426 0.000000 2.967452 5.281458 2.984804 2.730357 8.733180 7.609471 3.410401 3.714899 7.501276 5.983764 2.513384 2.551204 7.708930 6.749488 1.523090 6.959060 2.591382 5.713040 0.000000 5.277914 2.964040 8.727809 7.659652 2.976067 2.732119 7.475353 6.053035 3.419798 3.715159 7.697686 6.793545 2.513844 2.551803 6.960822 1.522907 5.690398 2.590498 8.095282 0.000000 1.451056 1.451228 6.071975 4.808560 6.070503 4.808680 5.069298 4.260219 5.067775 4.217817 4.969643 4.125294 4.968226 4.108872 3.725345 3.724453 2.455239 2.454728 4.305603 4.317264 0.000000 2.136955 2.686133 3.864164 3.948366 5.625575 4.097927 2.618507 2.552181 5.059782 2.591917 2.708182 2.749433 4.792726 3.288228 2.184000 3.867641 1.104220 3.117889 3.531158 5.041526 2.766254 0.000000 2.139467 3.343663 4.074124 4.438995 7.254211 5.293215 2.652893 3.891524 6.609764 4.275271 2.839510 3.493032 6.368305 4.740371 2.177722 5.225273 1.106587 4.290600 2.818618 6.121378 2.744201 1.806282 0.000000 2.662039 2.136904 5.663790 4.148420 3.872784 3.951167 5.091722 2.682094 2.612665 2.544384 4.826938 3.346421 2.710953 2.748171 3.894876 2.184141 3.112633 1.104132 5.062714 3.530828 2.748611 2.630389 4.032708 0.000000 3.366572 2.140088 7.307220 5.376449 4.072066 4.444525 6.644896 4.376429 2.658501 3.885810 6.414652 4.823517 2.840229 3.493129 5.276619 2.177693 4.311787 1.106598 6.173480 2.819187 2.760212 4.051902 5.037312 1.805910 0.000000 3.913295 6.235559 2.721128 2.574785 9.340919 8.438350 3.850844 3.976702 8.028674 6.645330 2.755326 2.750497 8.336619 7.522390 2.173506 7.740903 3.532751 6.509338 1.100250 8.960737 5.307949 4.347384 3.841389 5.744577 6.939089 0.000000 2.603908 5.024655 3.989116 2.747597 8.715559 7.756438 4.319348 3.988822 7.296853 6.238095 3.472749 2.815639 7.598668 6.857424 2.148268 6.824549 2.809106 5.443327 1.101081 7.869690 3.865044 3.830962 3.102072 4.890979 5.723601 1.794694 0.000000 3.442515 5.595212 3.331807 3.824249 9.324956 7.816799 3.309445 4.562421 8.265971 6.394457 2.743490 3.511452 8.343062 7.102898 2.157651 7.443647 2.866847 6.262861 1.103926 8.480874 4.586656 3.837497 2.650829 5.731152 6.787151 1.799725 1.795209 0.000000 6.220742 3.906124 9.314966 8.480808 2.715806 2.563225 7.979145 6.702336 3.865297 3.977305 8.304613 7.554459 2.760332 2.746702 7.725926 2.173382 6.469958 3.531668 8.944501 1.100147 5.312497 5.705331 6.867748 4.347291 3.843740 9.791830 8.801776 9.304468 0.000000 5.018538 2.594350 8.704729 7.791263 3.985345 2.765566 7.269056 6.302895 4.323821 3.988425 7.583056 6.892399 3.472844 2.821452 6.819533 2.147641 5.420140 2.802174 7.857051 1.101069 3.872534 4.877056 5.669270 3.825256 3.093799 8.802452 7.615408 8.116914 1.795727 0.000000 5.613710 3.446545 9.342666 7.891475 3.311225 3.824576 8.259819 6.478963 3.320676 4.562606 8.353915 7.168515 2.738673 3.511433 7.469326 2.157080 6.261496 2.870515 8.509967 1.103933 4.615347 5.725978 6.758249 3.840598 2.656839 9.352003 8.159075 8.967880 1.799541 1.794826 0.000000 2.023579 2.126883 6.788925 5.003165 6.392948 5.573891 6.031959 4.774691 5.112752 5.018949 5.781601 4.567337 5.209759 4.827281 4.392411 4.103746 3.349793 2.728220 4.763113 4.550292 1.105712 3.737400 3.706197 3.104839 2.570694 5.696760 4.093576 5.141417 5.623073 4.171092 4.583088 0.000000 2.126650 2.023304 6.381949 5.558659 6.787906 5.007150 5.104506 5.054160 6.030893 4.735931 5.199459 4.831645 5.780659 4.553672 4.091434 4.391871 2.726408 3.349402 4.516637 4.772843 1.105756 3.128428 2.549471 3.724420 3.717666 5.593424 4.143498 4.529589 5.698507 4.100573 5.167196 1.835215 0.000000 C7H12N4O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.0956999999999 AuxInfo=1/0/N:19,20,17,18,21,15,16,11,12,13,14,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(6,7)(8,9,10,11)(12,13,14,15,16,17,18,19)(20,21)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1/rA:33OOO1O1O1O1O1O1O1O1NNNNCCCCCCCHHHHHHHHHHHH/rB:;;;;;;;;;s3s7;s4s8;s5s9;s6s10;s11s12;s13s14;s1s15;s2s16;s15;s16;s1s2;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5242867 0.1717492 0.1711508 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9782 LenP2D= 31194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.06D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1242.40915497463 -1242.65435582088 -0.245200846257 -1243.10700333501 -0.452647514127 -1239.92022735615 3.186775978858 -1243.00589872700 -3.085671370843 -1243.33237298707 -0.326474260078 -1243.36110514635 -0.028732159279 -1243.37693186002 -0.015826713669 -1243.37780369226 -0.000871832239 -1243.37936182756 -0.001558135300 -1243.37939077728 -0.000028949719 -1243.37939709559 -0.000006318310 -1243.37943099360 -0.000033898006 -1243.37942904767 0.000001945922 -1243.37943124430 -0.000002196627 -1243.37943134949 -0.000000105192 -1243.37943137941 -0.000000029919 -1243.37943141527 -0.000000035858 -1243.37943142211 -0.000000006838 -1243.37943142213 -0.000000000020 -1243.37943142218 -0.000000000053 -1243.37943142222 -0.000000000039 -1243.37943142 22 1.238482881419e+03 -6.718034224383e+03 2.336230313074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500048. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.61D+02 6.95D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.60D+02 4.55D+00. 99 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.46D+00 1.08D-01. 99 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 9.91D-04 2.32D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.05D-07 3.15D-05. 15 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.65D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 7.04D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.213 0.861 127.612 13.539 0.903 146.780 340.876 6.308 246.796 131.140 6.282 391.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694.100S 2017-06-12T03:27:51.000+02:00 -18.84290 -18.84250 -18.84147 -18.84111 -18.83931 -18.83849 -18.83549 -18.83474 -18.82108 -18.82103 -14.24452 -14.24416 -14.23897 -14.23828 -10.05249 -10.05212 -10.03517 -9.99761 -9.99731 -9.93782 -9.93775 -1.15570 -1.15527 -1.14352 -1.14289 -1.01878 -1.00053 -1.00015 -0.99609 -0.99539 -0.96652 -0.83264 -0.82712 -0.71065 -0.68166 -0.67970 -0.67275 -0.66231 -0.66185 -0.60757 -0.54322 -0.53745 -0.53322 -0.52851 -0.51973 -0.51790 -0.50680 -0.49511 -0.48936 -0.48608 -0.47621 -0.47330 -0.47267 -0.47200 -0.46929 -0.46018 -0.44780 -0.43378 -0.41065 -0.40972 -0.40480 -0.39855 -0.39760 -0.38153 -0.37491 -0.35650 -0.31072 -0.30692 -0.30625 -0.30275 -0.30182 -0.29484 -0.29088 -0.28438 -0.28343 -0.27657 -0.27601 -0.27554 -0.27110 -0.26965 -0.26741 -0.16354 -0.16292 -0.15748 -0.15687 -0.01913 -0.01793 0.00021 0.00754 0.04233 0.04404 0.06345 0.06668 0.06753 0.07976 0.08192 0.09628 0.09912 0.10471 0.10948 0.11606 0.11962 0.12483 0.12499 0.13763 0.14669 0.15134 0.15777 0.16564 0.16916 0.17097 0.17531 0.19449 0.20777 0.20819 0.21282 0.21631 0.23396 0.23589 0.24760 0.24875 0.26194 0.27502 0.28519 0.29363 0.30634 0.30714 0.31578 0.33053 0.33741 0.34175 0.34565 0.35294 0.38031 0.42232 0.43102 0.43766 0.44247 0.47144 0.47970 0.48565 0.49717 0.50936 0.51684 0.51863 0.52130 0.53505 0.54826 0.55181 0.55970 0.56864 0.59203 0.59870 0.59960 0.60666 0.61964 0.63789 0.65649 0.65841 0.66712 0.67863 0.67973 0.68994 0.69292 0.71065 0.71945 0.72576 0.75684 0.76224 0.78467 0.78513 0.79278 0.81460 0.82387 0.82554 0.85270 0.88018 0.88776 0.89615 0.90418 0.95177 0.95505 0.99379 0.99780 1.04634 1.05464 1.07406 1.07546 1.08188 1.09941 1.10286 1.12634 1.13519 1.16270 1.21844 1.22714 1.23088 1.24979 1.27926 1.29602 1.29667 1.33308 1.38172 1.55137 1.55885 1.63147 1.63964 1.67670 1.69139 1.69722 1.73712 1.77151 1.79393 22.40655 22.43383 22.46319 22.56375 22.57534 22.59379 22.59729 31.20990 31.21380 31.26477 31.26721 41.40382 41.40679 41.43648 41.44602 41.46578 41.49336 41.50131 41.50304 41.54317 41.54974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O O O O O N N N N C C C C C C C H H H H H H H H H H H H -0.276877 -0.277223 -0.163088 -0.154646 -0.162868 -0.153660 -0.164727 -0.180897 -0.164326 -0.182321 0.103060 0.139999 0.103020 0.140722 0.252727 0.252115 -0.318669 -0.318206 -0.672869 -0.672597 -0.184791 0.299639 0.234709 0.298083 0.235330 0.275089 0.267725 0.226214 0.275850 0.267577 0.226308 0.224882 0.224717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O O O O N N N N C C C C C C C -0.276877 -0.277223 -0.163088 -0.154646 -0.162868 -0.153660 -0.164727 -0.180897 -0.164326 -0.182321 0.103060 0.139999 0.103020 0.140722 0.252727 0.252115 0.215679 0.215207 0.096159 0.097138 0.264807 0.00000 -3.04813863e-02 3.37150592e+00 -1.37428499e-01 1.66212721e+02 8.60595098e-01 1.27612254e+02 1.35394331e+01 9.03043396e-01 1.46779940e+02 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